Related papers: Explicit Multi-element Extension of the Spectral N…
The Atomic Cluster Expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the Atomic Cluster Expansion to incorporate graph basis functions. This naturally leads to…
In recent years, magnetic particle spectroscopy (MPS) has become a highly sensitive and versatile sensing technique for quantitative bioassays. It relies on the dynamic magnetic responses of magnetic nanoparticles (MNPs) for the detection…
Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and often struggle to…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…
Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…
Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…
The (semi-)microscopic double-folding nucleus-nucleus optical potentials are suggested for consideration of inelastic scattering with excitation of collective nuclear states by using the adiabatic approach and the elastic scattering…
The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
Traditionally, neutron-$\gamma$ discrimination in organic scintillators relies on techniques such as time-of-flight (ToF) selection and pulse-shape discrimination (PSD). However, particle identification through graphical cuts remains…
Field-theoretical method is efficient in predicting the assembling structures of polymeric systems. However, for the polymer/nanoparticle mixture, the continuous density description is not suitable to capture the realistic assembly of…
High-entropy materials shift the traditional materials discovery paradigm to one that leverages disorder, enabling access to unique chemistries unreachable through enthalpy alone. We present a self-consistent approach integrating…
High-Entropy Materials are composed of multiple elements on comparatively simpler lattices. Due to the multicomponent nature of such materials, the atomic scale sampling is computationally expensive due to the combinatorial complexity. We…
Astrochemical modelling of the interstellar medium typically makes use of complex computational codes with parameters whose values can be varied. It is not always clear what the exact nature of the relationship is between these input…
A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials $\mu$ will lead to an identical number of electrons, $N$, on the atom.…
Generalized Additive Models (GAMs) have quickly become the leading choice for inherently-interpretable machine learning. However, unlike uninterpretable methods such as DNNs, they lack expressive power and easy scalability, and are hence…
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
We theoretically investigate the enhancement of surface enhanced Raman spectroscopy (SERS) using hyperbolic stratified nanostructures and compare to metal nanoresonators. The photon Green function of each nanostructure within its…
Understanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics methods are highly accurate, they are…